1-[2-[2-(bromomethyl)-4-methylphenyl]sulfanylphenyl]piperazine;1-[2-[4-(bromomethyl)-2-methylphenyl]sulfanylphenyl]piperazine;1-bromopyrrolidine-2,5-dione;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine

C58H68Br3N7O2S3 — CID 157226853

IUPAC1-[2-[2-(bromomethyl)-4-methylphenyl]sulfanylphenyl]piperazine;1-[2-[4-(bromomethyl)-2-methylphenyl]sulfanylphenyl]piperazine;1-bromopyrrolidine-2,5-dione;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
SMILESCc1cc(CBr)ccc1Sc1ccccc1N1CCNCC1.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cc1ccc(Sc2ccccc2N2CCNCC2)c(CBr)c1.O=C1CCC(=O)N1Br
InChIInChI=1S/2C18H21BrN2S.C18H22N2S.C4H4BrNO2/c1-14-12-15(13-19)6-7-17(14)22-18-5-3-2-4-16(18)21-10-8-20-9-11-21;1-14-6-7-17(15(12-14)13-19)22-18-5-3-2-4-16(18)21-10-8-20-9-11-21;1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;5-6-3(7)1-2-4(6)8/h2*2-7,12,20H,8-11,13H2,1H3;3-8,13,19H,9-12H2,1-2H3;1-2H2
InChIKeyATQGZPBFYPHHLT-UHFFFAOYSA-N
MW1231.14 g/mol
LogP13.21
Rot. Bonds11

About 1-[2-[2-(bromomethyl)-4-methylphenyl]sulfanylphenyl]piperazine;1-[2-[4-(bromomethyl)-2-methylphenyl]sulfanylphenyl]piperazine;1-bromopyrrolidine-2,5-dione;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine

1-[2-[2-(bromomethyl)-4-methylphenyl]sulfanylphenyl]piperazine;1-[2-[4-(bromomethyl)-2-methylphenyl]sulfanylphenyl]piperazine;1-bromopyrrolidine-2,5-dione;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine (PubChem CID 157226853) has the molecular formula C58H68Br3N7O2S3 and a molecular weight of 1231.14 g/mol. Its IUPAC name is 1-[2-[2-(bromomethyl)-4-methylphenyl]sulfanylphenyl]piperazine;1-[2-[4-(bromomethyl)-2-methylphenyl]sulfanylphenyl]piperazine;1-bromopyrrolidine-2,5-dione;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine.

Molecular Properties

Compound Name1-[2-[2-(bromomethyl)-4-methylphenyl]sulfanylphenyl]piperazine;1-[2-[4-(bromomethyl)-2-methylphenyl]sulfanylphenyl]piperazine;1-bromopyrrolidine-2,5-dione;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
PubChem CID157226853
Molecular FormulaC58H68Br3N7O2S3
Molecular Weight1231.14 g/mol
Exact Mass1227.21
IUPAC Name1-[2-[2-(bromomethyl)-4-methylphenyl]sulfanylphenyl]piperazine;1-[2-[4-(bromomethyl)-2-methylphenyl]sulfanylphenyl]piperazine;1-bromopyrrolidine-2,5-dione;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
SMILESCc1cc(CBr)ccc1Sc1ccccc1N1CCNCC1.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cc1ccc(Sc2ccccc2N2CCNCC2)c(CBr)c1.O=C1CCC(=O)N1Br
InChIInChI=1S/2C18H21BrN2S.C18H22N2S.C4H4BrNO2/c1-14-12-15(13-19)6-7-17(14)22-18-5-3-2-4-16(18)21-10-8-20-9-11-21;1-14-6-7-17(15(12-14)13-19)22-18-5-3-2-4-16(18)21-10-8-20-9-11-21;1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;5-6-3(7)1-2-4(6)8/h2*2-7,12,20H,8-11,13H2,1H3;3-8,13,19H,9-12H2,1-2H3;1-2H2
InChIKeyATQGZPBFYPHHLT-UHFFFAOYSA-N
XLogP13.21
TPSA83.19 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.14
LogP ≤ 513.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(bromomethyl)-4-methylphenyl]sulfanylphenyl]piperazine;1-[2-[4-(bromomethyl)-2-methylphenyl]sulfanylphenyl]piperazine;1-bromopyrrolidine-2,5-dione;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine?
The IUPAC name of 1-[2-[2-(bromomethyl)-4-methylphenyl]sulfanylphenyl]piperazine;1-[2-[4-(bromomethyl)-2-methylphenyl]sulfanylphenyl]piperazine;1-bromopyrrolidine-2,5-dione;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine (CID 157226853) is 1-[2-[2-(bromomethyl)-4-methylphenyl]sulfanylphenyl]piperazine;1-[2-[4-(bromomethyl)-2-methylphenyl]sulfanylphenyl]piperazine;1-bromopyrrolidine-2,5-dione;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine.
What is the SMILES notation for 1-[2-[2-(bromomethyl)-4-methylphenyl]sulfanylphenyl]piperazine;1-[2-[4-(bromomethyl)-2-methylphenyl]sulfanylphenyl]piperazine;1-bromopyrrolidine-2,5-dione;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine?
The canonical SMILES for 1-[2-[2-(bromomethyl)-4-methylphenyl]sulfanylphenyl]piperazine;1-[2-[4-(bromomethyl)-2-methylphenyl]sulfanylphenyl]piperazine;1-bromopyrrolidine-2,5-dione;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine is Cc1cc(CBr)ccc1Sc1ccccc1N1CCNCC1.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cc1ccc(Sc2ccccc2N2CCNCC2)c(CBr)c1.O=C1CCC(=O)N1Br.
What is the InChIKey of 1-[2-[2-(bromomethyl)-4-methylphenyl]sulfanylphenyl]piperazine;1-[2-[4-(bromomethyl)-2-methylphenyl]sulfanylphenyl]piperazine;1-bromopyrrolidine-2,5-dione;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine?
The InChIKey is ATQGZPBFYPHHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H21BrN2S.C18H22N2S.C4H4BrNO2/c1-14-12-15(13-19)6-7-17(14)22-18-5-3-2-4-16(18)21-10-8-20-9-11-21;1-14-6-7-17(15(12-14)13-19)22-18-5-3-2-4-16(18)21-10-8-20-9-11-21;1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;5-6-3(7)1-2-4(6)8/h2*2-7,12,20H,8-11,13H2,1H3;3-8,13,19H,9-12H2,1-2H3;1-2H2.
What are the key properties of 1-[2-[2-(bromomethyl)-4-methylphenyl]sulfanylphenyl]piperazine;1-[2-[4-(bromomethyl)-2-methylphenyl]sulfanylphenyl]piperazine;1-bromopyrrolidine-2,5-dione;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine?
1-[2-[2-(bromomethyl)-4-methylphenyl]sulfanylphenyl]piperazine;1-[2-[4-(bromomethyl)-2-methylphenyl]sulfanylphenyl]piperazine;1-bromopyrrolidine-2,5-dione;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine has a molecular weight of 1231.14 g/mol, XLogP of 13.21, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(bromomethyl)-4-methylphenyl]sulfanylphenyl]piperazine;1-[2-[4-(bromomethyl)-2-methylphenyl]sulfanylphenyl]piperazine;1-bromopyrrolidine-2,5-dione;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine is sourced from PubChem (CID 157226853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).